/*
* Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#include <libint2/initialize.h>
#define BOOST_TEST_MAIN
#define BOOST_TEST_MODULE density_integration_test
// Standard includes
#include <fstream>
// Third party includes
#include <boost/test/unit_test.hpp>
// Local VOTCA includes
#include "votca/tools/eigenio_matrixmarket.h"
#include "votca/xtp/density_integration.h"
#include "votca/xtp/orbitals.h"
#include "votca/xtp/vxc_grid.h"
using namespace votca::xtp;
using namespace std;
BOOST_AUTO_TEST_SUITE(density_integration_test)
AOBasis CreateBasis(const QMMolecule& mol) {
BasisSet basis;
basis.Load(std::string(XTP_TEST_DATA_FOLDER) +
"/densityintegration/3-21G.xml");
AOBasis aobasis;
aobasis.Fill(basis, mol);
return aobasis;
}
BOOST_AUTO_TEST_CASE(density_test) {
libint2::initialize();
QMMolecule mol("none", 0);
mol.LoadFromFile(std::string(XTP_TEST_DATA_FOLDER) +
"/densityintegration/molecule.xyz");
AOBasis aobasis = CreateBasis(mol);
Eigen::MatrixXd dmat = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/densityintegration/dmat.mm");
Vxc_Grid grid;
grid.GridSetup("medium", mol, aobasis);
DensityIntegration<Vxc_Grid> num(grid);
double ntot = num.IntegrateDensity(dmat);
BOOST_CHECK_CLOSE(ntot, 8.000000, 1e-5);
Eigen::Vector3d pos = {3, 3, 3};
BOOST_CHECK_CLOSE(num.IntegratePotential(pos), -1.543242, 1e-4);
Eigen::Vector3d field = num.IntegrateField(pos);
Eigen::Vector3d field_ref = {0.172802, 0.172802, 0.172802};
bool field_check = field.isApprox(field_ref, 1e-5);
if (!field_check) {
std::cout << "field" << std::endl;
std::cout << field.transpose() << std::endl;
std::cout << "ref" << std::endl;
std::cout << field_ref.transpose() << std::endl;
}
libint2::finalize();
}
BOOST_AUTO_TEST_CASE(gyration_test) {
libint2::initialize();
ofstream xyzfile("molecule.xyz");
xyzfile << " 5" << endl;
xyzfile << " methane" << endl;
xyzfile << " C 1.000000 1.000000 1.000000" << endl;
xyzfile << " H 1.629118 1.629118 1.629118" << endl;
xyzfile << " H 0.370882 0.370882 1.629118" << endl;
xyzfile << " H 1.629118 0.370882 0.370882" << endl;
xyzfile << " H 0.370882 1.629118 0.370882" << endl;
xyzfile.close();
QMMolecule mol("none", 0);
mol.LoadFromFile("molecule.xyz");
AOBasis aobasis = CreateBasis(mol);
Eigen::MatrixXd dmat = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/densityintegration/dmat.mm");
Vxc_Grid grid;
grid.GridSetup("medium", mol, aobasis);
DensityIntegration<Vxc_Grid> num(grid);
Gyrationtensor tensor = num.IntegrateGyrationTensor(dmat);
BOOST_CHECK_CLOSE(tensor.mass, 8.0000005, 1e-5);
Eigen::Vector3d dip_ref = Eigen::Vector3d::Zero();
dip_ref << 1.88973, 1.88973, 1.88973;
bool centroid_check = dip_ref.isApprox(tensor.centroid, 1e-5);
BOOST_CHECK_EQUAL(centroid_check, true);
if (!centroid_check) {
std::cout << "centroid" << std::endl;
std::cout << tensor.centroid.transpose() << std::endl;
std::cout << "ref" << std::endl;
std::cout << dip_ref.transpose() << std::endl;
}
Eigen::Matrix3d gyro_ref = Eigen::Matrix3d::Zero();
gyro_ref << 0.596158, 2.85288e-12, 2.86873e-12, 2.85289e-12, 0.596158,
2.87163e-12, 2.86874e-12, 2.87161e-12, 0.596158;
bool gyro_check = gyro_ref.isApprox(tensor.gyration, 1e-5);
BOOST_CHECK_EQUAL(gyro_check, true);
if (!gyro_check) {
std::cout << "gyro" << std::endl;
std::cout << tensor.gyration << std::endl;
std::cout << "ref" << std::endl;
std::cout << gyro_ref << std::endl;
}
libint2::finalize();
}
BOOST_AUTO_TEST_SUITE_END()